General Information of the Compound
| Compound ID |
CP0962762
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-42-(2-carboxyethyl)-57-[(1R)-1-hydroxyethyl]-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C101H156N28O28S3
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| Molecular Weight |
2306.728
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C101H156N28O28S3/c1-50(2)36-62-86(143)113-61(24-25-79(136)137)98(155)127-30-15-21-71(127)93(150)109-43-75(132)111-65(39-57-42-108-59-19-13-12-18-58(57)59)90(147)123-82(56(11)130)97(154)120-68(91(148)110-55(10)83(104)140)44-158-33-26-76(133)124-47-125-49-126(48-124)78(135)28-35-160-46-70(121-88(145)66(41-80(138)139)115-85(142)60(112-84(141)54(9)102)20-14-29-107-101(105)106)100(157)129-32-17-23-73(129)95(152)117-64(38-52(5)6)89(146)122-81(53(7)8)96(153)118-67(40-74(103)131)99(156)128-31-16-22-72(128)94(151)116-63(37-51(3)4)87(144)119-69(92(149)114-62)45-159-34-27-77(125)134/h12-13,18-19,42,50-56,60-73,81-82,108,130H,14-17,20-41,43-49,102H2,1-11H3,(H2,103,131)(H2,104,140)(H,109,150)(H,110,148)(H,111,132)(H,112,141)(H,113,143)(H,114,149)(H,115,142)(H,116,151)(H,117,152)(H,118,153)(H,119,144)(H,120,154)(H,121,145)(H,122,146)(H,123,147)(H,136,137)(H,138,139)(H4,105,106,107)/t54-,55-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1
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| InChIKey |
VBHZSKHHAMIHSM-CBVWZCMZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound